GENERAL INFO

Title: 000047300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2374.10264928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3906 -1.3418 0.0000 1.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1239 -126.4034 -126.6288 -5.4039 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2374.10268693 Eh
Zero-point correction 0.122381 Eh
Thermal correction to Energy 0.136524 Eh
Thermal correction to Enthalpy 0.137468 Eh
Thermal correction to Gibbs Free Energy 0.079907 Eh
Sum of electronic and zero-point Energies -2373.980306 Eh
Sum of electronic and thermal Energies -2373.966163 Eh
Sum of electronic and thermal Enthalpies -2373.965219 Eh
Sum of electronic and thermal Free Energies -2374.022780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 1.3683 0.0000 1.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9209 -124.7891 -126.6280 6.0463 0.0004 0.0002

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